1. Basic usage

• Prerequisite

  H-wave requires the following programs and libraries:

  • python 3.x

  • numpy module

  • scipy module

  • requests module

  • tomli module

  Note that numpy.fft is used for FFT calculations in H-wave UHFk and rpa modes.

• Official Page

  • GitHub repository

  • Sample/Tutorial

• Installation

  • From PyPI:

    H-wave is available from PyPI package repository as follows:

    $ pip install hwave
    

  • From source:

    H-wave source archive can be obtained from the release site:

    https://github.com/issp-center-dev/H-wave/releases

    The latest version is available from the development site using git:

    $ git clone https://github.com/issp-center-dev/H-wave.git
    

    Once the source files are obtained, you can install H-wave by running the following command. The required libraries will also be installed at the same time.

    $ cd ./H-wave
    $ pip install .
    

• Directory structure

  .
  |-- LICENSE
  |-- README.md
  |-- pyproject.toml
  |-- docs/
  |   |-- en/
  |   |-- ja/
  |   |-- tutorial/
  |
  |-- src/
  |   |-- qlms.py
  |   |-- hwave/
  |       |-- __init__.py
  |       |-- qlms.py
  |       |-- qlmsio/
  |       |   |-- __init__.py
  |       |   |-- read_input.py
  |       |   |-- read_input_k.py
  |       |   |-- wan90.py
  |       |-- solver/
  |           |-- __init__.py
  |           |-- base.py
  |           |-- uhfr.py
  |           |-- uhfk.py
  |           |-- rpa.py
  |           |-- perf.py
  |-- tests/
  

• Basic usage

  1. Prepare input files

     First, you need to create input files for H-wave that are an input file that specify calculation conditions, and the definition files for the Hamiltonian. To generate the definition files, it will be convenient to use StdFace library. A brief description of these files is given in Tutorial section. You may consult File format sections for the details.

  2. Run

     Run the H-wave program by typing the following command in the directory where the input files are placed, and the calculation will be launched.

     $ hwave input.toml
     

     or

     $ python3 path_to_H-wave/qlms.py input.toml
     

     When the calculation is completed, the results will be written in the output directory. See File format sections for the details of the output files.